CID 91038

1-(o-chlorophenyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)piperazine oxalate

Structural Information

Molecular Formula
C25H26Cl2N2S
SMILES
C1CN(CCN1CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4Cl
InChI
InChI=1S/C25H26Cl2N2S/c26-22-12-10-21(11-13-22)25(20-6-2-1-3-7-20)30-19-18-28-14-16-29(17-15-28)24-9-5-4-8-23(24)27/h1-13,25H,14-19H2
InChIKey
OCAWCOHDSJDRAX-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1194 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.12668 204.1
[M+Na]+ 479.10862 209.3
[M-H]- 455.11212 211.4
[M+NH4]+ 474.15322 211.2
[M+K]+ 495.08256 199.7
[M+H-H2O]+ 439.11666 192.9
[M+HCOO]- 501.11760 205.0
[M+CH3COO]- 515.13325 210.5
[M+Na-2H]- 477.09407 201.6
[M]+ 456.11885 204.7
[M]- 456.11995 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.